N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide

C13H22N2OS — CID 60968545

IUPACN-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H22N2OS/c1-17-10-7-12(16)15-13(11-14)8-5-3-2-4-6-9-13/h2-10H2,1H3,(H,15,16)
InChIKeyWLHAKKOQWMFFGT-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.86
Rot. Bonds4

About N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide

N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide (PubChem CID 60968545) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
PubChem CID60968545
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H22N2OS/c1-17-10-7-12(16)15-13(11-14)8-5-3-2-4-6-9-13/h2-10H2,1H3,(H,15,16)
InChIKeyWLHAKKOQWMFFGT-UHFFFAOYSA-N
XLogP2.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
CID 95453797
N-(1-cyanocyclooctyl)octanamide
CID 60968683
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocyclooctyl)-4-methoxybutanamide
CID 112731248
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
N-(1-cyanocyclopentyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392467
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide (CID 60968545) is N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide is CSCCC(=O)NC1(C#N)CCCCCCC1.
What is the InChIKey of N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide?
The InChIKey is WLHAKKOQWMFFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-17-10-7-12(16)15-13(11-14)8-5-3-2-4-6-9-13/h2-10H2,1H3,(H,15,16).
What are the key properties of N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide?
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide has a molecular weight of 254.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 60968545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).